MMsINC Database Search


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MMsINC code: MMs00850582

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C19H18N2O3/c1-3-13-8-4-6-10-15(13)20-19(22)16-12-18(24-21-16)14-9-5-7-11-17(14)23-2/h4-12H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.818 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.27539	SlogP: 4.16487	Reactive groups: 0

Topological Properties
Globularity: 0.0574327	Sterimol/B1: 2.28037	Sterimol/B2: 2.96757	Sterimol/B3: 4.36689
Sterimol/B4: 6.74292	Sterimol/L: 17.6726

Surface and Volume Properties
Accessible surface: 588.54	Positive charged surface: 363.706	Negative charged surface: 224.835	Volume: 312.875
Hydrophobic surface: 504.156	Hydrophilic surface: 84.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.